CID 10993014

As-8112

Structural Information

Molecular Formula
C17H27BrN4O2
SMILES
CCN1CCN(C[C@H](C1)NC(=O)C2=CC(=C(C=C2OC)NC)Br)C
InChI
InChI=1S/C17H27BrN4O2/c1-5-22-7-6-21(3)10-12(11-22)20-17(23)13-8-14(18)15(19-2)9-16(13)24-4/h8-9,12,19H,5-7,10-11H2,1-4H3,(H,20,23)/t12-/m1/s1
InChIKey
DALSFUWTAOKVTF-GFCCVEGCSA-N
Compound name
5-bromo-N-[(6R)-1-ethyl-4-methyl-1,4-diazepan-6-yl]-2-methoxy-4-(methylamino)benzamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

5
Patents

398.13174 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.13902 182.6
[M+Na]+ 421.12096 188.7
[M-H]- 397.12446 189.4
[M+NH4]+ 416.16556 194.0
[M+K]+ 437.09490 182.4
[M+H-H2O]+ 381.12900 177.8
[M+HCOO]- 443.12994 197.8
[M+CH3COO]- 457.14559 223.8
[M+Na-2H]- 419.10641 183.3
[M]+ 398.13119 196.0
[M]- 398.13229 196.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe